5702040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 19 20 20 20 18 20 5 11 16 4 6 7 9 5 8 21 10 22 11 23 24 12 25 26 13 27 28 14 15 14 29 30 31 32 13 33 34 35 36 17 18 37 38 39 40 19 41 19 42 43 44 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 3 4 6 7 9 1 1 4 3 8 5 21 2 1 5 2 10 4 22 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 4.175 -2.2113 -0.77 -1.7628 -1.7717 -1.1821 -0.8065 -3.1761 0.6398 -0.3902 -1.3663 -2.2109 -3.1351 0.7935 1.799 -2.4319 2.0804 3.0712 3.2125 5.4437 -1.3951 -2.5135 -0.4373 -2.124 -0.232 -0.3222 -3.8055 -3.6617 -0.2515 -0.3736 -1.8353 -0.3908 -2.644 -2.1428 -2.7929 -4.1456 1.7287 -1.5015 -2.9392 -3.0881 2.2018 4.1677 6.2082 5.563 5.6225 -1.0647 1.7384 -0.7805 -0.2104 1.328 -0.2877 -2.3335 -0.8101 -0.2228 1.8485 1.2345 -2.9394 -2.3284 1.0298 -0.9033 3.1758 1.5404 -0.3806 0.8382 -0.4722 -0.4719 1.7145 -0.5939 -0.7558 -2.7715 -2.6672 -0.4082 -0.5316 2.8953 1.8322 1.4617 1.7355 -2.8076 -4.0212 -2.611 -2.7358 -1.8495 3.7521 3.4001 3.5408 2.4968 1.3013 -1.1496 0.483 -0.3815 0.5174 0.6339 0.2221 -0.8313 -0.7146 1.6375 0.1552 -0.7263 -0.0677 -1.1689 1.7179 0.201 -0.8416 -0.7048 0.3488 0.7581 -0.9462 0.1084 -0.5431 0.2445 -1.8365 -1.4271 2.3837 1.9465 0.9802 -0.773 -1.5296 0.2157 -0.8781 -2.2678 2.6838 1.7286 1.1991 0.0366 -1.8448 -0.7241 0.8778 0.7335 1.7033 -0.0396 -1.45 -0.7643 0.6391 0.7672 -0.8322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057019800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.2263 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 32.047 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18195810665381289361 10863032 1 18192428799784681413 10948715 1 17911239416919481281 11315181 36 18408035218126460472 11578080 2 18056745744913334289 12423570 1 17109567811201600297 12788726 201 18270414879042091493 13004483 165 18268986660334123655 13024252 1 15140965032552865017 13134695 92 17839453733308792663 13140716 1 18265338493691000867 13296909 8 18131068212597429680 13583140 156 16773784863077324586 13955234 65 16899901385104194347 14142880 1 18336545997847534113 14178342 30 18411131399462117170 14617773 55 18338808917146763509 14790565 3 17187297768758416916 14817 1 8595378648211542913 15001771 113 18192716863199058421 15099037 8 18337110171866297060 15309172 13 18190464848473692304 15420108 30 17762611790115537657 15906896 17 18272939289056678085 16945 1 18341615931951946621 18186145 218 16516228769116678671 19591789 44 17401774025320056790 200 152 18338793532542436222 20510252 161 18343580771751661514 20600515 1 16987168338335821675 20775438 99 16541257167296990791 21267235 1 18261114126951510726 21339142 149 17988637458912675841 21452121 199 17979336883406195611 21501502 16 18335145314728730540 21524375 3 18117848698424076953 21731228 192 18122638162389581281 22112679 90 17695663957508651449 23402539 116 18340758308466241991 23419403 2 17629454627217256761 23526113 38 17463120593934832683 23557571 272 18060420205530449984 23559900 14 18268418196064687472 23728640 28 18337959995311883401 25147074 1 18187376453988116532 2748010 2 17107620558586184972 312423 11 18188225294070450838 394222 165 16088673970678742060 427121 178 16696727759518622483 4340502 62 17986403179020125801 5706482 22 18341055095064529713 6992083 37 18260836964327297508 7364860 26 17331961033089205023 81228 2 18408891762541951539 9709674 26 18341896277558532750 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 400.74 6.56 2.97 1.25 9.55 0.25 0.29 -2.22 -0.03 -3.12 0.18 -0.57 0.41 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 867.519 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 217.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 0.14 11 0.27 14 -0.14 15 -0.15 16 0.27 17 -0.15 18 0.08 19 -0.15 2 -0.81 20 0.28 3 0.14 37 0.15 41 0.15 42 0.15 5 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 6 2 3 4 5 6 11 rings 6 3 4 5 9 10 14 rings 6 3 4 7 8 12 13 rings 6 9 14 15 17 18 19 rings 20 3 3 0 0 0 0 0 1 1